ABSTRACT
The first-principles molecular dynamics approaches to the study of clusters, discussed in the two earlier chapters, depended upon the construction of suit able pseudopotentials for the constituent atoms. Transition metal clusters require perhaps, alternative treatments (Jena et a l 1992; Datta et al. 1996, 1997). The deep potentials associated with their d-orbitals are not particularly amenable to the pseudopotential approach. In this chapter we shall describe a study of Cu clusters using a full-potential LMTO-based molecular dynamics.
